1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol

C42H46F4N4O2 — CID 145402235

About 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol

1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol (PubChem CID 145402235) has the molecular formula C42H46F4N4O2 and a molecular weight of 714.85 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol
• PubChem CID: 145402235
• Molecular Formula: C42H46F4N4O2
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.36
• IUPAC Name: 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol
• SMILES: OC(CC1c2c(cccc2C(F)(F)F)Cc2cncn21)C1CC2C=CC1CC2.OC(CC1c2ccc(F)cc2-c2cncn21)C1CC2CCC1CC2
• InChI: InChI=1S/C22H23F3N2O.C20H23FN2O/c23-22(24,25)18-3-1-2-15-9-16-11-26-12-27(16)19(21(15)18)10-20(28)17-8-13-4-6-14(17)7-5-13;21-14-5-6-15-17(8-14)19-10-22-11-23(19)18(15)9-20(24)16-7-12-1-3-13(16)4-2-12/h1-4,6,11-14,17,19-20,28H,5,7-10H2;5-6,8,10-13,16,18,20,24H,1-4,7,9H2
• InChIKey: AFBFRBLJEWSZDR-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 76.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol?

The IUPAC name of 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol (CID 145402235) is 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol.

What is the SMILES notation for 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol?

The canonical SMILES for 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol is OC(CC1c2c(cccc2C(F)(F)F)Cc2cncn21)C1CC2C=CC1CC2.OC(CC1c2ccc(F)cc2-c2cncn21)C1CC2CCC1CC2.

What is the InChIKey of 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol?

The InChIKey is AFBFRBLJEWSZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O.C20H23FN2O/c23-22(24,25)18-3-1-2-15-9-16-11-26-12-27(16)19(21(15)18)10-20(28)17-8-13-4-6-14(17)7-5-13;21-14-5-6-15-17(8-14)19-10-22-11-23(19)18(15)9-20(24)16-7-12-1-3-13(16)4-2-12/h1-4,6,11-14,17,19-20,28H,5,7-10H2;5-6,8,10-13,16,18,20,24H,1-4,7,9H2.

What are the key properties of 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol?

1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol has a molecular weight of 714.85 g/mol, XLogP of 8.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.2]octanyl)-2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(2-bicyclo[2.2.2]oct-5-enyl)-2-[6-(trifluoromethyl)-5,10-dihydroimidazo[1,5-b]isoquinolin-5-yl]ethanol is sourced from PubChem (CID 145402235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).